methyl 4-(4-chlorophenyl)-2-(4-methylphenyl)-4-oxobutanoate

C18H17ClO3 — CID 5133352

IUPACmethyl 4-(4-chlorophenyl)-2-(4-methylphenyl)-4-oxobutanoate
SMILESCOC(=O)C(CC(=O)c1ccc(Cl)cc1)c1ccc(C)cc1
InChIInChI=1S/C18H17ClO3/c1-12-3-5-13(6-4-12)16(18(21)22-2)11-17(20)14-7-9-15(19)10-8-14/h3-10,16H,11H2,1-2H3
InChIKeyORJDDJNWYJLTSK-UHFFFAOYSA-N
MW316.78 g/mol
LogP4.18
Rot. Bonds5

About methyl 4-(4-chlorophenyl)-2-(4-methylphenyl)-4-oxobutanoate

methyl 4-(4-chlorophenyl)-2-(4-methylphenyl)-4-oxobutanoate (PubChem CID 5133352) has the molecular formula C18H17ClO3 and a molecular weight of 316.78 g/mol. Its IUPAC name is methyl 4-(4-chlorophenyl)-2-(4-methylphenyl)-4-oxobutanoate.

Molecular Properties

Compound Namemethyl 4-(4-chlorophenyl)-2-(4-methylphenyl)-4-oxobutanoate
PubChem CID5133352
Molecular FormulaC18H17ClO3
Molecular Weight316.78 g/mol
Exact Mass316.09
IUPAC Namemethyl 4-(4-chlorophenyl)-2-(4-methylphenyl)-4-oxobutanoate
SMILESCOC(=O)C(CC(=O)c1ccc(Cl)cc1)c1ccc(C)cc1
InChIInChI=1S/C18H17ClO3/c1-12-3-5-13(6-4-12)16(18(21)22-2)11-17(20)14-7-9-15(19)10-8-14/h3-10,16H,11H2,1-2H3
InChIKeyORJDDJNWYJLTSK-UHFFFAOYSA-N
XLogP4.18
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.78
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-chlorophenyl)-2-(4-methylphenyl)-4-oxobutanoate?
The IUPAC name of methyl 4-(4-chlorophenyl)-2-(4-methylphenyl)-4-oxobutanoate (CID 5133352) is methyl 4-(4-chlorophenyl)-2-(4-methylphenyl)-4-oxobutanoate.
What is the SMILES notation for methyl 4-(4-chlorophenyl)-2-(4-methylphenyl)-4-oxobutanoate?
The canonical SMILES for methyl 4-(4-chlorophenyl)-2-(4-methylphenyl)-4-oxobutanoate is COC(=O)C(CC(=O)c1ccc(Cl)cc1)c1ccc(C)cc1.
What is the InChIKey of methyl 4-(4-chlorophenyl)-2-(4-methylphenyl)-4-oxobutanoate?
The InChIKey is ORJDDJNWYJLTSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClO3/c1-12-3-5-13(6-4-12)16(18(21)22-2)11-17(20)14-7-9-15(19)10-8-14/h3-10,16H,11H2,1-2H3.
What are the key properties of methyl 4-(4-chlorophenyl)-2-(4-methylphenyl)-4-oxobutanoate?
methyl 4-(4-chlorophenyl)-2-(4-methylphenyl)-4-oxobutanoate has a molecular weight of 316.78 g/mol, XLogP of 4.18, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-chlorophenyl)-2-(4-methylphenyl)-4-oxobutanoate is sourced from PubChem (CID 5133352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).